Gaussian 09 GINC-KIMIK2033 CBGUSER 000226659 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:16,21,20,18,19,14,15,10,12,7,8,11,13,17,9,6,5,2,4,1,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:40O1O1OO1NCCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s5s6;s7;s6;s8;s2s5s10;s11;s11;s5;s3s4s12;s14;s15;s18s19;s3;s7;s7;s8;s8;s10;s10;s12;s12;s14;s15;s16;s16;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6187.inp" -scrdir="/scratch/" chk=000226659.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 12 14 14 15 15 16 16 16 18 18 19 19 20 21 21 21 9 13 17 21 17 9 13 16 7 8 9 11 10 22 23 12 24 25 13 26 27 14 15 17 28 29 18 30 19 31 32 33 34 20 35 20 36 37 38 39 40 1.2351 1.2333 1.3663 1.4312 1.2232 1.4157 1.4076 1.4599 1.5396 1.5477 1.5385 1.5392 1.5152 1.0948 1.096 1.5214 1.099 1.0978 1.5081 1.0965 1.0951 1.3908 1.3909 1.5117 1.0932 1.0932 1.395 1.0844 1.3949 1.0858 1.0924 1.0949 1.0948 1.3949 1.086 1.3949 1.0861 1.0862 1.0942 1.0932 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 17 9 9 13 7 7 7 8 8 9 6 6 6 10 10 22 6 6 6 12 12 24 1 1 5 7 7 7 13 13 26 6 6 14 8 8 8 17 17 28 2 2 5 11 11 18 11 11 19 5 5 5 32 32 33 3 3 4 14 14 20 15 15 20 18 18 19 3 3 3 38 38 39 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 16 16 8 9 11 9 11 11 10 22 23 22 23 23 12 24 25 24 25 25 5 6 6 13 26 27 26 27 27 14 15 15 17 28 29 28 29 29 5 10 10 18 30 30 19 31 31 32 33 34 33 34 34 4 12 12 20 35 35 20 36 36 19 37 37 38 39 40 39 40 40 115.4951 126.9991 115.5826 117.4165 108.1661 107.4117 112.6524 107.3878 108.2433 112.7648 110.8076 112.1023 111.9854 105.0642 109.6188 106.9639 111.0117 110.7046 111.1189 109.8293 108.3758 105.6383 122.9313 120.8111 116.188 112.1659 109.1276 111.7693 107.9845 108.2346 107.3781 119.7157 119.715 120.5693 111.4831 111.6483 112.5781 103.9974 107.2306 109.4701 124.6323 119.2537 116.0732 119.7163 123.191 117.0927 119.7229 121.7607 118.5155 112.5392 108.5042 109.0313 109.2814 109.0774 108.3189 125.8926 108.8693 125.2382 119.9943 120.0392 119.9664 119.9911 120.0182 119.9906 120.006 119.9965 119.9975 110.2486 108.1164 110.2498 108.7233 110.7123 108.7227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 21 21 17 17 17 13 13 16 16 9 9 16 16 9 9 9 13 13 13 8 8 8 9 9 9 11 11 11 7 7 7 9 9 9 11 11 11 7 7 8 8 11 11 7 7 8 8 9 9 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 26 26 27 27 6 6 15 15 6 6 14 14 8 8 28 28 29 29 11 11 30 30 11 11 31 31 14 14 35 35 15 15 36 36 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 21 21 21 9 9 9 9 13 13 13 13 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 12 38 39 40 1 6 1 6 2 10 2 10 32 33 34 32 33 34 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 1 5 1 5 1 5 14 15 14 15 14 15 13 26 27 13 26 27 13 26 27 17 28 29 17 28 29 17 28 29 2 5 2 5 2 5 18 30 18 30 19 31 19 31 3 4 3 4 3 4 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 -0.0047 -179.9546 -61.2666 -179.9963 61.2741 -179.2102 3.8041 1.2827 -175.703 -174.7016 2.948 4.7976 -177.5529 -175.6036 63.3386 -54.4395 4.8399 -116.218 126.004 176.7474 59.7202 -60.5158 61.1199 -55.9073 -176.1433 -63.6517 179.3211 59.0851 -55.9311 -178.1831 64.7578 59.7121 -62.5399 -179.599 -178.2719 59.4761 -57.583 148.0695 -34.8762 31.9276 -151.0181 -87.2267 89.8276 121.7852 -58.1986 -118.6587 61.3575 -0.0023 -179.9861 -56.5212 -176.1365 65.2494 64.752 -54.8633 -173.4774 179.3793 59.764 -58.8501 179.4681 63.6274 -59.974 -57.7726 -173.6134 62.7852 57.1717 -58.669 177.7296 -158.7225 23.4941 -38.4411 143.7755 77.5077 -100.2757 -179.987 0.1225 -0.0034 -179.8939 -179.9998 0.3502 0.0166 -179.6334 178.9427 -1.0076 -60.6135 119.4361 55.297 -124.6534 -0.0131 -179.9829 179.884 -0.0858 -0.0133 -179.9139 179.648 -0.2526 0.0162 179.9923 179.9861 -0.0378 -0.003 -179.9791 179.8976 -0.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 227 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69133 LenC2= 12005 LenP2D= 38521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.84D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00094 0.00377 0.00428 0.00668 0.00743 0.00810 0.01101 0.01277 0.01408 0.01530 0.02119 0.02133 0.02155 0.02157 0.02158 0.02170 0.02176 0.02195 0.02214 0.02627 0.02703 0.03634 0.03832 0.03851 0.04210 0.04612 0.04783 0.05043 0.05134 0.05645 0.05714 0.06644 0.07613 0.07713 0.08122 0.08383 0.08890 0.08912 0.09518 0.09708 0.10180 0.10742 0.11428 0.12416 0.13003 0.14076 0.15274 0.15665 0.15910 0.15998 0.16001 0.16003 0.16016 0.16029 0.16042 0.16131 0.16395 0.17320 0.19907 0.21927 0.22010 0.22171 0.22947 0.23762 0.24007 0.24904 0.24959 0.25012 0.25199 0.25382 0.25984 0.27348 0.28234 0.29542 0.29606 0.30202 0.31042 0.31803 0.32269 0.33228 0.33841 0.33933 0.34104 0.34146 0.34222 0.34257 0.34301 0.34330 0.34361 0.34421 0.34458 0.34544 0.34646 0.35160 0.35262 0.35275 0.35330 0.35834 0.36884 0.37098 0.37443 0.42282 0.42336 0.43143 0.44181 0.46188 0.46415 0.47784 0.50849 0.51766 0.85949 0.88867 0.93426 RFO step: Lambda=-1.25446159D-07. 1 2 3 0.00144928 0.00000120 0.00000000 0.00000089 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.38755 2.38023 2.64433 2.80318 2.36562 2.68375 2.69808 2.80702 2.93601 2.95506 2.92095 2.94282 2.90428 2.08992 2.08592 2.91227 2.08539 2.08976 2.87448 2.08488 2.09248 2.68143 2.68252 2.87330 2.09264 2.08732 2.66980 2.07001 2.66840 2.07067 2.07688 2.08231 2.08241 2.66918 2.07059 2.67047 2.07076 2.07010 2.08461 2.07653 2.08420 2.01792 2.18719 2.03262 2.06330 1.95473 1.88161 1.95370 1.91345 1.86254 1.89718 1.93704 1.90841 1.92826 1.90588 1.92519 1.85719 2.01542 1.88818 1.88323 1.89668 1.91532 1.85868 2.07751 2.14141 2.06398 1.97043 1.95847 1.92735 1.86343 1.87571 1.86295 2.11700 2.10071 2.06257 1.94898 1.95791 1.93778 1.86477 1.88920 1.86084 2.10694 2.13786 2.03838 2.10967 2.09352 2.07986 2.11236 2.10103 2.06977 1.87796 1.91728 1.92043 1.92913 1.93143 1.88787 2.14354 1.92365 2.21592 2.10166 2.08639 2.09512 2.09908 2.08806 2.09605 2.08090 2.10148 2.10079 1.92602 1.82861 1.92389 1.94074 1.90389 1.94003 0.00010 3.13010 -1.04654 -3.13705 1.05757 -3.11152 0.05519 0.04389 -3.07259 -3.08658 0.05974 0.04097 -3.09589 3.10759 1.00659 -1.06997 -0.02120 -2.12220 2.08442 3.12685 1.02328 -1.01508 1.02044 -1.08313 -3.12149 -1.06524 3.11437 1.07601 -1.03412 3.11994 1.11552 1.05372 -1.07541 -3.07983 3.10539 0.97627 -1.02815 2.58030 -0.58738 0.44820 -2.71948 -1.58169 1.53381 2.53714 -0.68793 -1.60173 1.45638 0.46064 -2.76444 -0.94855 -3.05537 1.15171 1.15652 -0.95030 -3.02640 -3.09157 1.08480 -0.99131 3.07200 0.97913 -1.10100 -1.08661 3.10370 1.02357 0.93942 -1.15345 3.04960 -2.74468 0.39209 -0.58451 2.55227 1.40893 -1.73747 3.07824 -0.04584 0.01836 -3.10572 -3.07594 0.05754 -0.01526 3.11822 2.98251 -0.17128 -1.15383 1.97556 0.84427 -2.30952 -0.00893 3.13864 3.11528 -0.02034 0.00268 3.14070 -3.13094 0.00708 -0.00405 -3.14044 3.13154 -0.00485 0.00714 -3.13966 -3.13086 0.00553 0.00004 0.00000 0.00000 0.00006 0.00004 0.00002 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00006 0.00004 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00005 0.00003 0.00007 0.00003 0.00000 0.00005 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00008 -0.00006 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 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-0.00007 -0.00010 -0.00003 -0.00009 -0.00012 0.00020 0.00040 0.00032 0.00011 0.00032 0.00023 0.00028 0.00048 0.00040 0.00042 -0.00025 0.00048 -0.00019 0.00056 -0.00011 -0.00010 0.00000 0.00032 0.00042 0.00010 0.00011 -0.00029 -0.00029 -0.00184 -0.00196 -0.00210 -0.00222 -0.00199 -0.00211 -0.00012 -0.00007 -0.00022 -0.00017 0.00006 0.00007 0.00006 0.00007 -0.00011 0.00017 -0.00017 0.00011 0.00014 -0.00014 0.00013 -0.00014 0.00007 -0.00002 0.00004 0.00038 0.00000 -0.00005 0.00013 0.00001 -0.00007 0.00004 -0.00001 0.00009 0.00014 0.00009 0.00000 0.00008 0.00004 0.00003 0.00011 0.00002 0.00002 0.00002 0.00004 0.00016 0.00008 -0.00005 0.00012 -0.00003 0.00004 0.00001 0.00003 -0.00001 0.00005 -0.00001 0.00003 0.00006 0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00009 0.00002 0.00002 -0.00004 -0.00001 -0.00024 0.00011 0.00001 -0.00016 0.00032 -0.00009 -0.00004 0.00025 0.00002 -0.00010 -0.00004 0.00000 -0.00006 -0.00014 0.00011 0.00004 0.00006 0.00000 0.00006 -0.00006 -0.00009 0.00007 -0.00007 0.00009 -0.00002 0.00004 0.00024 -0.00034 0.00005 -0.00013 -0.00020 0.00006 -0.00002 0.00015 0.00016 -0.00005 0.00011 -0.00007 -0.00004 0.00003 0.00001 -0.00001 -0.00012 0.00013 -0.00007 0.00001 0.00010 0.00013 -0.00014 -0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00007 -0.00005 -0.00004 0.00010 -0.00006 0.00006 -0.00001 -0.00005 -0.00009 -0.00016 -0.00013 0.00008 0.00022 0.00006 -0.00010 -0.00030 0.00024 0.00028 0.00037 0.00032 0.00056 -0.00005 0.00019 -0.00053 -0.00002 -0.00015 0.00036 -0.00166 -0.00178 -0.00181 -0.00200 -0.00212 -0.00215 0.00050 0.00056 0.00049 0.00066 0.00072 0.00064 0.00035 0.00041 0.00034 0.00078 0.00069 0.00072 0.00047 0.00038 0.00042 0.00076 0.00067 0.00071 -0.00057 -0.00082 -0.00041 -0.00066 -0.00040 -0.00065 -0.00113 -0.00179 -0.00119 -0.00185 -0.00111 -0.00176 -0.00017 -0.00027 -0.00031 -0.00027 -0.00036 -0.00040 -0.00037 -0.00047 -0.00051 0.00019 0.00044 0.00033 0.00018 0.00044 0.00033 0.00034 0.00060 0.00048 0.00032 -0.00020 0.00041 -0.00012 0.00048 -0.00004 -0.00053 -0.00048 0.00013 0.00018 0.00045 0.00059 -0.00017 -0.00004 -0.00250 -0.00271 -0.00285 -0.00305 -0.00260 -0.00280 -0.00003 -0.00001 -0.00008 -0.00006 0.00012 0.00009 -0.00001 -0.00004 -0.00002 0.00021 -0.00005 0.00019 -0.00002 -0.00025 0.00001 -0.00023 2.38763 2.38020 2.64436 2.80356 2.36563 2.68369 2.69821 2.80703 2.93594 2.95510 2.92094 2.94291 2.90442 2.09001 2.08592 2.91236 2.08542 2.08979 2.87459 2.08491 2.09250 2.68145 2.68255 2.87345 2.09272 2.08727 2.66992 2.06999 2.66845 2.07067 2.07691 2.08230 2.08247 2.66917 2.07062 2.67053 2.07078 2.07013 2.08460 2.07657 2.08418 2.01783 2.18720 2.03265 2.06326 1.95472 1.88137 1.95381 1.91345 1.86237 1.89750 1.93695 1.90837 1.92851 1.90590 1.92509 1.85714 2.01542 1.88811 1.88309 1.89679 1.91537 1.85874 2.07750 2.14147 2.06392 1.97034 1.95854 1.92727 1.86352 1.87569 1.86299 2.11724 2.10036 2.06262 1.94885 1.95771 1.93784 1.86475 1.88935 1.86101 2.10690 2.13797 2.03831 2.10963 2.09354 2.07988 2.11234 2.10091 2.06991 1.87789 1.91728 1.92053 1.92927 1.93129 1.88784 2.14356 1.92362 2.21593 2.10164 2.08646 2.09507 2.09904 2.08815 2.09599 2.08096 2.10147 2.10074 1.92593 1.82845 1.92376 1.94082 1.90411 1.94009 0.00000 3.12980 -1.04630 -3.13677 1.05793 -3.11120 0.05575 0.04384 -3.07240 -3.08711 0.05972 0.04082 -3.09553 3.10594 1.00481 -1.07178 -0.02320 -2.12433 2.08227 3.12735 1.02384 -1.01460 1.02110 -1.08241 -3.12085 -1.06488 3.11479 1.07635 -1.03334 3.12062 1.11624 1.05419 -1.07503 -3.07941 3.10616 0.97694 -1.02744 2.57973 -0.58821 0.44779 -2.72014 -1.58209 1.53316 2.53601 -0.68972 -1.60292 1.45453 0.45953 -2.76620 -0.94872 -3.05564 1.15140 1.15625 -0.95066 -3.02681 -3.09194 1.08433 -0.99181 3.07219 0.97957 -1.10067 -1.08643 3.10414 1.02390 0.93976 -1.15286 3.05008 -2.74436 0.39189 -0.58410 2.55215 1.40942 -1.73751 3.07770 -0.04632 0.01848 -3.10554 -3.07548 0.05813 -0.01544 3.11817 2.98001 -0.17399 -1.15668 1.97251 0.84167 -2.31232 -0.00896 3.13863 3.11520 -0.02040 0.00280 3.14079 -3.13095 0.00704 -0.00408 -3.14023 3.13149 -0.00466 0.00712 -3.13991 -3.13085 0.00530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000017 0.005946 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.400777e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 12 14 14 15 15 16 16 16 18 18 19 19 20 21 21 21 9 13 17 21 17 9 13 16 7 8 9 11 10 22 23 12 24 25 13 26 27 14 15 17 28 29 18 30 19 31 32 33 34 20 35 20 36 37 38 39 40 1.2634 1.2596 1.3993 1.4834 1.2518 1.4202 1.4278 1.4854 1.5537 1.5638 1.5457 1.5573 1.5369 1.1059 1.1038 1.5411 1.1035 1.1059 1.5211 1.1033 1.1073 1.419 1.4195 1.5205 1.1074 1.1046 1.4128 1.0954 1.4121 1.0957 1.099 1.1019 1.102 1.4125 1.0957 1.4132 1.0958 1.0954 1.1031 1.0988 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 17 9 9 13 7 7 7 8 8 9 6 6 6 10 10 22 6 6 6 12 12 24 1 1 5 7 7 7 13 13 26 6 6 14 8 8 8 17 17 28 2 2 5 11 11 18 11 11 19 5 5 5 32 32 33 3 3 4 14 14 20 15 15 20 18 18 19 3 3 3 38 38 39 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 16 16 8 9 11 9 11 11 10 22 23 22 23 23 12 24 25 24 25 25 5 6 6 13 26 27 26 27 27 14 15 15 17 28 29 28 29 29 5 10 10 18 30 30 19 31 31 32 33 34 33 34 34 4 12 12 20 35 35 20 36 36 19 37 37 38 39 40 39 40 40 115.6182 125.3165 116.4606 118.2183 111.9976 107.8081 111.939 109.6325 106.7155 108.7007 110.9841 109.3438 110.481 109.1989 110.3055 106.409 115.4751 108.1846 107.9009 108.6717 109.74 106.4947 119.0323 122.694 118.2572 112.897 112.2122 110.4287 106.7669 107.4701 106.7392 121.2949 120.3617 118.1764 111.6684 112.1801 111.0265 106.8434 108.2433 106.6184 120.719 122.4901 116.7903 120.8753 119.9497 119.1675 121.0291 120.3801 118.5892 107.5992 109.8519 110.0323 110.5311 110.663 108.1672 122.8161 110.217 126.9631 120.4161 119.5414 120.0415 120.2682 119.6368 120.0947 119.2266 120.406 120.3667 110.3529 104.7715 110.2305 111.1961 109.085 111.1554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 21 21 17 17 17 13 13 16 16 9 9 16 16 9 9 9 13 13 13 8 8 8 9 9 9 11 11 11 7 7 7 9 9 9 11 11 11 7 7 8 8 11 11 7 7 8 8 9 9 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 26 26 27 27 6 6 15 15 6 6 14 14 8 8 28 28 29 29 11 11 30 30 11 11 31 31 14 14 35 35 15 15 36 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 17 17 21 21 21 9 9 9 9 13 13 13 13 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 12 38 39 40 1 6 1 6 2 10 2 10 32 33 34 32 33 34 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 1 5 1 5 1 5 14 15 14 15 14 15 13 26 27 13 26 27 13 26 27 17 28 29 17 28 29 17 28 29 2 5 2 5 2 5 18 30 18 30 19 31 19 31 3 4 3 4 3 4 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 0.0059 179.3413 -59.9622 -179.7397 60.5941 -178.277 3.1619 2.5148 -176.0463 -176.848 3.4228 2.3476 -177.3817 178.052 57.6736 -61.3047 -1.2148 -121.5932 119.4285 179.1555 58.6297 -58.16 58.467 -62.0587 -178.8485 -61.0337 178.4405 61.6508 -59.2507 178.7593 63.9145 60.3735 -61.6165 -176.4612 177.9259 55.9359 -58.9088 147.8403 -33.6546 25.6802 -155.8147 -90.6242 87.8808 145.3674 -39.4157 -91.7726 83.4443 26.3926 -158.3905 -54.3478 -175.0597 65.9883 66.2637 -54.4482 -173.4002 -177.1338 62.1543 -56.7977 176.0129 56.1 -63.0826 -62.2582 177.8289 58.6462 53.8249 -66.088 174.7294 -157.2587 22.4653 -33.4897 146.2343 80.726 -99.5499 176.37 -2.6263 1.0517 -177.9446 -176.2382 3.2969 -0.8745 178.6606 170.8852 -9.8138 -66.1096 113.1915 48.3733 -132.3257 -0.5117 179.8307 178.4923 -1.1654 0.1535 179.9486 -179.3897 0.4054 -0.2321 -179.9338 179.4238 -0.2779 0.409 -179.8892 -179.3852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:16,21,20,18,19,14,15,10,12,7,8,11,13,17,9,6,5,2,4,1,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:40O1O1OO1NCCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s5s6;s7;s6;s8;s2s5s10;s11;s11;s5;s3s4s12;s14;s15;s18s19;s3;s7;s7;s8;s8;s10;s10;s12;s12;s14;s15;s16;s16;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.669692 0.000000 4.901703 7.722221 0.000000 4.737090 8.130875 2.307106 0.000000 2.330474 2.340063 6.009591 6.224308 0.000000 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4.579231 6.113822 8.176356 6.832958 4.868592 3.896317 4.987621 4.565198 4.264527 5.072419 2.463114 6.035662 5.248724 1.412799 2.814600 5.675464 6.919667 0.000000 5.689775 6.321525 8.148606 6.591781 5.529999 3.889201 4.381283 4.497148 4.963419 4.557078 2.464842 5.992466 5.404431 2.817773 1.412059 6.749260 6.805715 2.437469 0.000000 5.659834 6.643896 8.714186 7.160003 5.706490 4.411635 5.217608 5.037313 5.146365 5.283604 2.856087 6.570187 5.795516 2.451869 2.450002 6.701784 7.381058 1.412470 1.413150 0.000000 6.359475 9.680240 1.483378 2.734059 7.826036 6.354614 6.767463 4.967753 6.708367 8.226674 7.464780 3.771801 8.579016 8.137284 8.054207 8.512892 2.439972 9.253300 9.178092 9.737008 0.000000 3.732197 3.895602 4.799151 4.954223 2.993240 2.185243 1.105937 2.809731 2.746016 2.168635 3.528196 2.770497 2.843970 4.696392 4.054472 4.293206 4.149009 5.945903 5.453276 6.269479 6.205029 0.000000 4.548632 4.572341 5.571028 4.981699 3.893106 2.198280 1.103819 2.822833 3.478297 2.181245 2.845413 3.458371 3.498818 4.244180 2.750374 5.363950 4.586227 5.219110 4.097345 5.168864 6.818843 1.769526 0.000000 2.642959 6.251488 4.007401 2.909396 4.173226 2.177201 3.520644 1.103539 2.767700 4.719631 2.668879 2.163733 5.017157 3.075139 3.592841 5.137108 2.783054 4.191580 4.583999 4.841522 5.080068 3.812726 3.817655 0.000000 3.907091 6.301911 4.072628 2.700788 4.668508 2.175153 2.833324 1.105852 3.486535 4.244398 2.690856 2.179254 5.050773 3.731272 2.963547 5.938567 2.733957 4.704139 4.119977 4.873365 5.103783 3.189897 2.624949 1.770223 0.000000 5.158899 2.588962 7.301141 7.245683 3.338206 3.521609 2.204815 4.777996 3.918123 1.103273 4.090756 5.191399 2.121140 5.150337 4.224537 4.561776 6.582054 6.092069 5.333985 6.177498 8.694937 2.503004 2.566863 5.654079 4.981362 0.000000 4.642185 2.878208 7.533535 7.012976 3.069517 2.846961 2.185423 4.289699 3.409187 1.107292 2.749734 5.194448 2.133344 3.673092 2.807264 4.389984 6.560939 4.426164 3.741511 4.461546 8.898696 3.090521 2.508295 4.943330 4.444165 1.773982 0.000000 3.825051 5.827993 2.669380 3.112562 4.315158 2.890644 2.809701 2.211299 3.458691 4.220853 4.309489 1.107378 4.718932 5.342728 4.916977 5.374540 2.124596 6.621978 6.282446 7.031770 4.050870 2.155735 3.040353 3.103952 2.590562 4.645634 4.988324 0.000000 2.577879 5.869051 2.552726 3.220746 3.865341 2.924093 3.559192 2.194677 2.803264 4.767790 4.296321 1.104563 4.772137 4.900194 5.309268 4.570586 2.140899 6.248540 6.573676 6.983926 3.981598 3.087561 4.146875 2.506327 3.102260 5.437333 5.487605 1.773693 0.000000 2.501340 5.100065 6.775414 5.941268 3.270006 2.801322 4.170701 3.494963 2.496936 4.409071 2.182955 4.677579 4.148070 1.095403 3.433575 3.875473 5.713258 2.168959 3.912829 3.436997 7.964854 4.853666 4.789019 3.035140 4.125942 5.510640 4.218710 5.356748 4.571421 0.000000 5.164863 5.524445 6.732308 5.452534 4.790719 2.790172 2.695526 3.348484 4.216123 3.245395 2.188380 4.592044 4.484184 3.436759 1.095750 6.229603 5.481111 3.910049 2.162265 3.432120 7.826188 3.683399 2.072754 3.933518 2.815053 3.852059 2.782612 4.581954 5.336080 4.352707 0.000000 3.781946 2.249851 7.974859 8.429791 2.097984 4.642493 4.742781 5.868048 3.373612 4.016822 5.239264 6.086184 2.501791 5.226423 6.339658 1.099039 7.538280 6.287143 7.241841 7.223473 9.427312 4.759733 5.808684 6.116732 6.756883 4.505127 4.502662 6.114640 5.500583 4.702336 6.715812 0.000000 2.665377 3.542649 7.489759 7.691990 2.128926 4.180507 4.867640 5.209584 2.737425 4.520993 4.567372 5.611619 3.232310 4.165709 5.862440 1.101910 6.937540 5.205694 6.644514 6.369823 8.865051 5.045103 5.914966 5.140347 6.173144 5.332466 4.826595 5.966171 4.966046 3.374425 6.464921 1.808745 0.000000 2.684169 3.543790 6.558560 7.263431 2.131241 4.241068 4.625415 5.061222 2.766362 4.489824 5.170653 4.968957 3.221155 5.181025 6.449914 1.101965 6.291149 6.435689 7.497030 7.497091 7.959952 4.399506 5.724878 5.205455 6.090417 5.101058 5.165830 5.139064 4.162857 4.464167 6.806753 1.810232 1.784861 0.000000 4.982430 6.696725 8.846681 7.537964 5.423404 4.766758 5.941074 5.382873 4.875864 5.958552 3.450029 6.793412 5.929269 2.173268 3.910263 5.988812 7.633624 1.095711 3.433339 2.178362 9.889489 6.850987 6.257017 4.856162 5.616281 6.991702 5.332574 7.462423 6.886881 2.486981 5.005722 6.594799 5.336796 6.747564 0.000000 6.718968 7.032096 8.800268 7.144282 6.455150 4.756062 5.016936 5.279281 5.938417 5.163328 3.452051 6.724351 6.173513 3.913513 2.173707 7.722786 7.448157 3.433669 1.095801 2.179619 9.763074 6.076517 4.530152 5.451050 4.727647 5.783316 4.297843 6.918940 7.406156 5.008528 2.478306 8.155357 7.672482 8.478209 4.343961 0.000000 6.671923 7.538448 9.717634 8.060935 6.719801 5.506944 6.280150 6.086066 6.207240 6.273150 3.951532 7.624625 6.772107 3.445752 3.444031 7.645145 8.367717 2.182045 2.182238 1.095449 10.684627 7.343927 6.179548 5.834406 5.867135 7.119829 5.380957 8.100943 8.046206 4.340934 4.334827 8.122126 7.242187 8.474960 2.515454 2.516411 0.000000 6.993183 10.059062 2.134377 2.716719 8.315909 6.615889 6.898094 5.197558 7.192826 8.400522 7.652016 4.125491 8.934390 8.441587 8.054289 9.144826 2.732471 9.491402 9.146050 9.821200 1.103131 6.379334 6.772876 5.415477 5.101159 8.804786 9.025380 4.258338 4.584198 8.406389 7.711536 10.029624 9.531754 8.673286 10.198661 9.619132 10.740412 0.000000 6.893181 10.078654 2.058901 3.799139 8.289805 7.076047 7.395967 5.792454 7.278814 8.795419 8.292158 4.453021 9.049738 8.960636 8.944605 8.858228 3.318499 10.136294 10.120055 10.676988 1.098850 6.709939 7.519149 5.944797 6.023411 9.196071 9.553950 4.603451 4.480239 8.715003 8.698720 9.732139 9.267008 8.195015 10.755165 10.727165 11.649445 1.816843 0.000000 6.387566 10.110914 2.132672 2.723718 8.105265 6.586522 7.223552 5.127128 6.890990 8.682221 7.554565 4.133177 8.976678 8.064658 8.190229 8.730609 2.735069 9.102943 9.212092 9.640714 1.102909 6.778851 7.304893 5.001892 5.285666 9.259046 9.275870 4.657031 4.274166 7.842005 8.085023 9.710375 8.950730 8.195213 9.648955 9.831116 10.538784 1.796921 1.816218 0.000000 0.3784311 0.2041673 0.1591494 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 239 239 239 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69133 LenC2= 11938 LenP2D= 38155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.33D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -975.034994960573 -974.809719269221 0.225275691353 -975.374272997825 -0.564553728604 -975.482221746212 -0.107948748388 -975.508871119638 -0.026649373425 -975.517999046587 -0.009127926950 -975.518312648228 -0.000313601641 -975.518366971744 -0.000054323516 -975.518373045644 -0.000006073900 -975.518768011747 -0.000394966103 -975.518768905682 -0.000000893935 -975.518768926725 -0.000000021043 -975.518769727869 -0.000000801144 -975.518769783423 -0.000000055554 -975.518769786530 -0.000000003107 -975.518769786763 -0.000000000233 -975.518769786863 -0.000000000100 -975.518769786809 0.000000000055 -975.518769787 18 9.720921210132e+02 -5.708305384334e+03 2.045051822501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 983040000 MDV= 506154757 LenX= 506154757 LenY= 506092812 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.60052152e-01 1.95672469e-01 6.72382748e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010566514 -0.009048201 -0.033104695 0.017262238 -0.036368826 -0.006280334 -0.000297067 -0.019331384 0.004395433 -0.013087618 0.040667854 -0.007505492 -0.002503563 -0.010616796 -0.006746266 -0.015183070 0.005163788 0.008120630 0.009435638 -0.000752974 0.006089511 -0.003074371 -0.000123406 -0.004523877 0.019892438 0.015751819 0.033183913 -0.002644331 0.002465989 0.005613662 -0.018816296 -0.029887802 -0.000774082 -0.012019747 0.009393006 0.000388840 -0.006579802 0.034210865 0.015553639 0.011633137 -0.000329787 -0.010002523 -0.000637811 0.008888242 0.009784681 -0.002608296 -0.005571403 -0.013863284 0.029144247 -0.026636426 0.001324507 0.007624540 0.001213406 -0.006738905 -0.000017846 0.007725589 0.006959134 0.010952110 0.008591574 -0.002443209 -0.024062828 0.004138443 -0.001320623 -0.008453333 0.000337286 -0.002234341 -0.001209577 0.006270986 0.001887440 0.001285035 -0.000799077 -0.003186754 0.003422441 0.002878120 0.003951101 0.004377264 -0.004616878 0.003072850 0.006293231 0.003902827 0.000008368 0.001664393 -0.007285036 0.005018152 0.001390438 -0.006516079 -0.001752920 -0.004599865 -0.006507088 -0.002519211 -0.005577765 -0.000787075 0.004145062 0.003417838 0.000229424 0.007217112 0.001982828 -0.000841100 -0.006775635 -0.003964173 -0.001620762 -0.003969506 0.004455340 -0.000794974 -0.004800364 0.000383271 0.005161158 0.004034953 0.004942405 0.004365051 -0.000694566 -0.001992510 0.007359193 0.001530886 0.000044628 -0.006300386 0.001273011 -0.001707076 0.006020838 -0.004316297 0.040667854 0.011092799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -975.539812718996 -975.539871862172 -0.000059143175 -975.539870605296 0.000001256875 -975.539872563894 -0.000001958598 -975.539872957362 -0.000000393467 -975.539872773362 0.000000184000 -975.539873116416 -0.000000343054 -975.539873129008 -0.000000012592 -975.539873129764 -0.000000000757 -975.539873129804 -0.000000000040 -975.539873129829 -0.000000000025 -975.539873129862 -0.000000000032 -975.539873130 12 9.708332995531e+02 -5.650104007624e+03 2.016814468813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 983040000 MDV= 506154757 LenX= 506154757 LenY= 506092812 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13252 0.85913 0.97176 0.87639 1.06514 1.25753 1.05376 0.35346 0.42423 0.24003 1.13253 0.85915 0.97619 0.85845 1.02412 1.06419 1.28482 0.31627 0.28148 0.43474 1.13242 0.85926 0.95340 0.89193 0.96929 1.18473 1.25699 0.14737 0.39694 0.47331 1.13254 0.85916 0.97721 0.85604 1.30840 1.05267 1.01487 0.44546 0.20973 0.37832 1.15930 0.83087 0.83064 0.72437 1.06565 1.00474 0.98990 0.28692 0.16714 0.12549 1.17433 0.81374 0.71662 0.62533 0.87905 0.85177 0.86267 -0.01542 -0.03522 -0.04914 1.17425 0.81417 0.71745 0.68395 0.88499 0.91203 0.87601 0.12960 0.21902 0.13735 1.17429 0.81412 0.72115 0.67622 0.82245 0.88725 0.95136 0.03632 0.12075 0.23583 1.17458 0.81382 0.78695 0.34884 0.75622 0.84467 0.86142 0.12642 0.10275 0.07311 1.17421 0.81414 0.72362 0.65928 0.89932 0.89955 0.90002 0.13070 0.10409 0.18548 1.17441 0.81381 0.75003 0.43817 0.82636 0.83320 0.91255 0.01120 0.02683 -0.19672 1.17420 0.81412 0.72268 0.66646 0.85151 0.90707 0.93888 0.07460 0.16573 0.22085 1.17461 0.81407 0.79747 0.26593 0.76458 0.84801 0.84402 0.10560 0.09021 0.10761 1.17437 0.81398 0.75050 0.57512 0.83949 0.86319 0.91624 0.13005 0.15871 0.16414 1.17436 0.81401 0.74938 0.54714 0.84611 0.85418 0.92005 0.17734 0.10324 0.20427 1.17423 0.81434 0.73503 0.70280 0.97174 0.85914 0.86217 0.21125 0.15155 0.12946 1.17469 0.81392 0.80634 0.25879 0.85475 0.85366 0.71206 0.04159 0.06506 0.18634 1.17441 0.81410 0.75462 0.53694 0.83595 0.84398 0.92420 0.15152 0.07954 0.12147 1.17441 0.81411 0.75420 0.53825 0.83344 0.85560 0.91570 0.13440 0.16010 0.06903 1.17442 0.81415 0.75529 0.54296 0.84586 0.85863 0.89861 0.18687 0.16779 -0.00348 1.17437 0.81433 0.75155 0.67210 0.72884 0.92529 0.97509 0.09684 0.16550 0.20108 0.51422 0.25054 0.51484 0.26055 0.50980 0.23382 0.51088 0.25304 0.50746 0.23811 0.50449 0.22995 0.50888 0.24647 0.50487 0.20799 0.51483 0.22437 0.51839 0.25241 0.50401 0.22786 0.50859 0.24291 0.50859 0.24105 0.51568 0.25520 0.51596 0.25596 0.51548 0.25223 0.51010 0.25028 0.51303 0.25309 0.50993 0.24672 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.233952 -0.231950 -0.265631 -0.234394 -0.185035 0.176277 -0.548831 -0.439737 0.111224 -0.490413 0.410156 -0.536097 0.187887 -0.385805 -0.390093 -0.611712 0.232799 -0.236735 -0.249258 -0.241092 -0.504997 0.235239 0.224605 0.256374 0.236076 0.254431 0.265562 0.244646 0.287140 0.260807 0.229201 0.268132 0.248500 0.250353 0.229114 0.228077 0.232286 0.239611 0.233883 0.243352 0.00000 -3.63314638e-01 3.47309724e-01 5.95419227e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9235 0.8828 1.5134 1.9805 -113.9076 -133.9663 -118.5311 15.9341 -6.2675 5.4630 8.2274 -11.8313 3.6039 15.9341 -6.2675 5.4630 -137.0967 28.6079 3.8266 15.1633 53.5312 -31.0333 15.5980 14.5293 -25.2127 18.9861 -4496.6322 -2885.7578 -948.3395 207.9545 -60.4405 382.1462 168.8109 -72.6501 12.1978 -1479.3332 -1034.5366 -602.9048 38.6784 -87.9364 52.1491 0 -975.5398731 2.584E-9 2.55E-5 6.1168646,-8.7962648,2.6794002,11.8466311,-4.6597279,4.0615822 C01 [X(C16H19N1O4)] -0.3633146 0.3473097 0.5954192 @ -0.000007864 -0.000005534 -0.000041610 -0.000037332 -0.000035147 -0.000011549 0.000050599 -0.000019744 0.000002858 -0.000013227 0.000040804 0.000015671 -0.000009246 -0.000007128 -0.000051740 0.000044505 0.000018215 0.000040400 -0.000026178 0.000041965 -0.000055644 -0.000039608 0.000007158 -0.000014255 -0.000080108 0.000000544 0.000052511 0.000015623 -0.000016324 0.000052598 -0.000000692 -0.000050831 -0.000015594 0.000020062 -0.000076473 0.000000067 0.000109820 0.000011380 0.000049851 0.000002252 -0.000002698 -0.000011587 -0.000022658 0.000027036 0.000019064 -0.000001275 0.000020893 -0.000001304 -0.000026063 0.000017286 -0.000034421 0.000023712 0.000023424 -0.000014855 0.000000678 0.000007827 0.000020787 0.000011046 -0.000019298 -0.000017635 -0.000047410 0.000048314 -0.000002589 -0.000031729 -0.000018601 0.000003393 0.000001850 -0.000006915 0.000014495 0.000018608 -0.000003369 -0.000016212 0.000013558 0.000005835 0.000009864 0.000002886 0.000001451 0.000012081 -0.000000491 0.000009939 -0.000018481 0.000013630 -0.000010124 0.000023706 0.000004174 0.000004907 0.000002308 0.000001851 0.000005897 0.000002316 -0.000007299 -0.000013032 0.000001149 0.000008428 -0.000004880 0.000012284 -0.000006531 -0.000002635 -0.000012034 -0.000010577 -0.000016542 -0.000003786 0.000013096 0.000005935 -0.000007922 0.000012186 0.000008276 0.000001993 0.000004173 0.000016740 -0.000004364 0.000001347 0.000002181 0.000007146 -0.000008978 -0.000016453 0.000000085 0.000003182 -0.000000280 -0.000009045 270.17549999999983 AuxInfo=1/0/N:16,21,20,18,19,14,15,10,12,7,8,11,13,17,9,6,5,2,4,1,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:40O1O1OO1NCCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s5s6;s7;s6;s8;s2s5s10;s11;s11;s5;s3s4s12;s14;s15;s18s19;s3;s7;s7;s8;s8;s10;s10;s12;s12;s14;s15;s16;s16;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000226659 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:16,21,20,18,19,14,15,10,12,7,8,11,13,17,9,6,5,2,4,1,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:40O1O1OO1NCCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s5s6;s7;s6;s8;s2s5s10;s11;s11;s5;s3s4s12;s14;s15;s18s19;s3;s7;s7;s8;s8;s10;s10;s12;s12;s14;s15;s16;s16;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7106.inp" -scrdir="/scratch/" chk=000226659-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000073 0.084413 0.027270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.472080e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1686.9163127361 248 580 248 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:16,21,20,18,19,14,15,10,12,7,8,11,13,17,9,6,5,2,4,1,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:40O1O1OO1NCCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s5s6;s7;s6;s8;s2s5s10;s11;s11;s5;s3s4s12;s14;s15;s18s19;s3;s7;s7;s8;s8;s10;s10;s12;s12;s14;s15;s16;s16;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.650777 0.000000 5.037174 8.200975 0.000000 5.057244 8.411242 2.328914 0.000000 2.314033 2.337155 6.368879 6.509438 0.000000 2.468846 4.241769 5.018256 4.434412 2.546491 0.000000 3.645482 3.704494 5.399179 5.096791 2.815281 1.553670 0.000000 2.838865 5.697129 3.756332 2.882161 3.823885 1.563751 2.584429 0.000000 1.263440 3.658670 5.302229 5.207932 1.420178 1.545700 2.504394 2.541403 0.000000 4.203413 2.441017 6.817355 6.605486 2.511979 2.546778 1.536879 3.944218 2.942056 0.000000 3.283216 4.720605 6.249867 5.183457 3.314846 1.557273 2.578164 2.504243 2.521473 3.058084 0.000000 3.176180 6.085017 2.395931 2.483541 4.230508 2.625534 3.138384 1.541109 3.097219 4.555437 3.931983 0.000000 3.650008 1.259561 7.110858 7.183035 1.427761 2.984623 2.548510 4.442442 2.529778 1.521110 3.581710 4.908193 0.000000 3.230365 5.156744 6.968016 5.878452 3.610061 2.595024 3.832396 3.369813 2.866542 4.068365 1.418952 4.762823 4.158374 0.000000 4.672008 5.398032 6.937518 5.599194 4.459436 2.583578 3.000380 3.278347 3.827959 3.401832 1.419526 4.709366 4.350238 2.435298 0.000000 2.705108 2.783155 7.082239 7.480160 1.485410 3.892574 4.273513 4.983606 2.470487 3.877613 4.568386 5.205046 2.500104 4.508362 5.799507 0.000000 4.360745 7.604685 1.399318 1.251834 5.716976 3.958645 4.504704 2.533236 4.509396 5.987913 5.030734 1.520483 6.423527 5.778966 5.644299 6.613995 0.000000 4.579232 6.113823 8.176356 6.832958 4.868593 3.896317 4.987622 4.565198 4.264527 5.072419 2.463114 6.035662 5.248724 1.412799 2.814600 5.675465 6.919668 0.000000 5.689776 6.321525 8.148606 6.591781 5.529999 3.889200 4.381283 4.497148 4.963419 4.557077 2.464842 5.992466 5.404430 2.817773 1.412058 6.749260 6.805715 2.437468 0.000000 5.659834 6.643897 8.714186 7.160003 5.706490 4.411634 5.217608 5.037313 5.146365 5.283604 2.856086 6.570187 5.795516 2.451868 2.450002 6.701785 7.381058 1.412470 1.413151 0.000000 6.359475 9.680239 1.483377 2.734059 7.826036 6.354614 6.767463 4.967752 6.708367 8.226675 7.464780 3.771800 8.579015 8.137284 8.054207 8.512892 2.439971 9.253300 9.178092 9.737007 0.000000 3.732197 3.895602 4.799151 4.954222 2.993241 2.185244 1.105937 2.809731 2.746017 2.168636 3.528196 2.770497 2.843970 4.696392 4.054472 4.293207 4.149009 5.945903 5.453276 6.269479 6.205029 0.000000 4.548632 4.572340 5.571029 4.981699 3.893107 2.198280 1.103819 2.822834 3.478297 2.181244 2.845413 3.458372 3.498818 4.244181 2.750374 5.363950 4.586228 5.219111 4.097345 5.168864 6.818843 1.769525 0.000000 2.642959 6.251488 4.007401 2.909396 4.173227 2.177201 3.520644 1.103540 2.767700 4.719632 2.668879 2.163734 5.017157 3.075139 3.592841 5.137109 2.783055 4.191580 4.583999 4.841522 5.080068 3.812727 3.817656 0.000000 3.907091 6.301911 4.072628 2.700789 4.668509 2.175153 2.833324 1.105852 3.486535 4.244398 2.690856 2.179254 5.050773 3.731272 2.963547 5.938568 2.733957 4.704139 4.119976 4.873364 5.103784 3.189897 2.624949 1.770224 0.000000 5.158899 2.588961 7.301142 7.245683 3.338206 3.521610 2.204815 4.777996 3.918123 1.103272 4.090757 5.191399 2.121140 5.150337 4.224538 4.561777 6.582054 6.092070 5.333985 6.177498 8.694937 2.503005 2.566863 5.654079 4.981362 0.000000 4.642186 2.878208 7.533536 7.012976 3.069517 2.846962 2.185424 4.289700 3.409188 1.107291 2.749735 5.194449 2.133344 3.673093 2.807265 4.389985 6.560940 4.426165 3.741511 4.461546 8.898697 3.090521 2.508295 4.943332 4.444165 1.773982 0.000000 3.825052 5.827993 2.669380 3.112562 4.315158 2.890644 2.809701 2.211299 3.458691 4.220853 4.309489 1.107377 4.718932 5.342728 4.916977 5.374540 2.124596 6.621978 6.282445 7.031770 4.050870 2.155735 3.040353 3.103953 2.590562 4.645634 4.988325 0.000000 2.577878 5.869050 2.552726 3.220746 3.865341 2.924093 3.559192 2.194677 2.803264 4.767790 4.296321 1.104564 4.772136 4.900194 5.309269 4.570585 2.140900 6.248540 6.573675 6.983926 3.981598 3.087561 4.146875 2.506327 3.102260 5.437333 5.487605 1.773694 0.000000 2.501341 5.100066 6.775415 5.941268 3.270007 2.801322 4.170701 3.494964 2.496936 4.409072 2.182956 4.677580 4.148071 1.095404 3.433575 3.875474 5.713258 2.168959 3.912829 3.436997 7.964854 4.853667 4.789020 3.035140 4.125942 5.510641 4.218711 5.356748 4.571421 0.000000 5.164864 5.524445 6.732308 5.452533 4.790720 2.790171 2.695526 3.348484 4.216123 3.245395 2.188380 4.592044 4.484184 3.436759 1.095750 6.229603 5.481111 3.910049 2.162265 3.432120 7.826188 3.683399 2.072754 3.933518 2.815053 3.852060 2.782613 4.581953 5.336080 4.352707 0.000000 3.781946 2.249852 7.974859 8.429790 2.097984 4.642493 4.742781 5.868049 3.373612 4.016823 5.239265 6.086185 2.501791 5.226423 6.339659 1.099039 7.538280 6.287143 7.241841 7.223472 9.427311 4.759734 5.808684 6.116732 6.756883 4.505128 4.502662 6.114640 5.500583 4.702336 6.715813 0.000000 2.665377 3.542649 7.489759 7.691990 2.128925 4.180507 4.867640 5.209585 2.737425 4.520993 4.567372 5.611619 3.232310 4.165709 5.862441 1.101910 6.937540 5.205695 6.644514 6.369823 8.865051 5.045103 5.914966 5.140347 6.173144 5.332466 4.826595 5.966171 4.966045 3.374426 6.464921 1.808744 0.000000 2.684168 3.543791 6.558559 7.263430 2.131240 4.241068 4.625415 5.061222 2.766363 4.489824 5.170653 4.968957 3.221155 5.181025 6.449914 1.101965 6.291149 6.435689 7.497029 7.497091 7.959951 4.399506 5.724878 5.205455 6.090417 5.101058 5.165830 5.139063 4.162856 4.464167 6.806753 1.810232 1.784861 0.000000 4.982431 6.696726 8.846681 7.537964 5.423405 4.766758 5.941075 5.382873 4.875864 5.958552 3.450029 6.793412 5.929269 2.173269 3.910263 5.988813 7.633625 1.095712 3.433339 2.178361 9.889489 6.850987 6.257018 4.856162 5.616281 6.991703 5.332574 7.462423 6.886882 2.486981 5.005722 6.594799 5.336797 6.747564 0.000000 6.718969 7.032097 8.800268 7.144283 6.455150 4.756062 5.016936 5.279281 5.938417 5.163328 3.452051 6.724351 6.173514 3.913513 2.173707 7.722786 7.448157 3.433668 1.095801 2.179619 9.763074 6.076517 4.530152 5.451050 4.727646 5.783317 4.297844 6.918940 7.406156 5.008528 2.478306 8.155357 7.672482 8.478209 4.343960 0.000000 6.671923 7.538448 9.717634 8.060935 6.719801 5.506943 6.280150 6.086066 6.207239 6.273150 3.951532 7.624625 6.772107 3.445751 3.444030 7.645145 8.367717 2.182045 2.182238 1.095449 10.684627 7.343927 6.179548 5.834406 5.867134 7.119829 5.380957 8.100943 8.046206 4.340933 4.334827 8.122125 7.242186 8.474960 2.515454 2.516410 0.000000 6.993183 10.059062 2.134377 2.716719 8.315909 6.615889 6.898094 5.197558 7.192825 8.400522 7.652016 4.125491 8.934390 8.441588 8.054289 9.144826 2.732471 9.491402 9.146050 9.821199 1.103131 6.379334 6.772876 5.415476 5.101159 8.804786 9.025381 4.258338 4.584199 8.406389 7.711535 10.029624 9.531754 8.673285 10.198661 9.619131 10.740411 0.000000 6.893181 10.078653 2.058901 3.799139 8.289806 7.076047 7.395967 5.792454 7.278814 8.795420 8.292158 4.453021 9.049737 8.960637 8.944605 8.858228 3.318499 10.136294 10.120055 10.676988 1.098850 6.709939 7.519150 5.944797 6.023412 9.196072 9.553950 4.603452 4.480240 8.715003 8.698720 9.732139 9.267008 8.195014 10.755165 10.727166 11.649445 1.816844 0.000000 6.387566 10.110914 2.132672 2.723718 8.105265 6.586522 7.223552 5.127127 6.890989 8.682221 7.554565 4.133177 8.976678 8.064658 8.190229 8.730609 2.735068 9.102943 9.212091 9.640714 1.102910 6.778851 7.304893 5.001892 5.285667 9.259046 9.275871 4.657031 4.274166 7.842005 8.085023 9.710375 8.950730 8.195213 9.648955 9.831116 10.538784 1.796922 1.816218 0.000000 C16H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:16,21,20,18,19,14,15,10,12,7,8,11,13,17,9,6,5,2,4,1,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:40O1O1OO1NCCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s5s6;s7;s6;s8;s2s5s10;s11;s11;s5;s3s4s12;s14;s15;s18s19;s3;s7;s7;s8;s8;s10;s10;s12;s12;s14;s15;s16;s16;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3784311 0.2041673 0.1591494 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69133 LenC2= 11938 LenP2D= 38155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.33D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -975.069697104921 -974.755716695238 0.313980409682 -975.391293580844 -0.635576885605 -975.492230538498 -0.100936957654 -975.525297866604 -0.033067328107 -975.538520667703 -0.013222801099 -975.539689024795 -0.001168357092 -975.539844178552 -0.000155153757 -975.539853138931 -0.000008960378 -975.539917753748 -0.000064614818 -975.539917752970 0.000000000778 -975.539918151796 -0.000000398826 -975.539918533673 -0.000000381877 -975.539918614494 -0.000000080820 -975.539918618657 -0.000000004164 -975.539918618847 -0.000000000190 -975.539918618904 -0.000000000056 -975.539918619 17 9.708331402790e+02 -5.650103534631e+03 2.016814162997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409956. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 2.79D+02 7.86D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.40D+02 4.26D+00. 120 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 3.84D-01 5.08D-02. 120 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.91D-04 1.05D-03. 81 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.66D-08 1.28D-05. 8 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.57D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 8.42D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 572 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.502 -14.746 191.575 2.850 -1.915 165.199 308.769 -22.044 345.226 22.429 -1.582 339.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3900.700S Mon Jan 8 22:47:29 2018 -18.80764 -18.76351 -18.76234 -18.76067 -14.06506 -10.03007 -10.02483 -10.02358 -9.95104 -9.94877 -9.93136 -9.92893 -9.92398 -9.92357 -9.91652 -9.91638 -9.91607 -9.91460 -9.91427 -9.91220 -9.90746 -1.00848 -0.98450 -0.96667 -0.93101 -0.86799 -0.79822 -0.76700 -0.72587 -0.70295 -0.68439 -0.66930 -0.65736 -0.64608 -0.60399 -0.58606 -0.56482 -0.55484 -0.53612 -0.50493 -0.48723 -0.46427 -0.45744 -0.45217 -0.43935 -0.43599 -0.42549 -0.41782 -0.41207 -0.40517 -0.40253 -0.39929 -0.39641 -0.38888 -0.38073 -0.37442 -0.36678 -0.36373 -0.35704 -0.35077 -0.34665 -0.33496 -0.33033 -0.32825 -0.32145 -0.31426 -0.30786 -0.30704 -0.30032 -0.29340 -0.25821 -0.24606 -0.23644 -0.23444 -0.23023 -0.22900 -0.21778 -0.08288 -0.05041 -0.04755 -0.04603 -0.02275 0.04161 0.06056 0.07475 0.07592 0.08092 0.08682 0.09650 0.10069 0.10461 0.11438 0.12345 0.12696 0.12918 0.13352 0.13496 0.14395 0.14805 0.15361 0.16082 0.16343 0.16662 0.16873 0.17117 0.17951 0.18222 0.19075 0.19325 0.19510 0.20176 0.20427 0.20815 0.22077 0.22722 0.22832 0.23455 0.24330 0.25197 0.25459 0.26274 0.26938 0.27397 0.27650 0.28205 0.28820 0.29481 0.30289 0.30654 0.30872 0.32411 0.32507 0.33035 0.34187 0.34837 0.35827 0.36453 0.37256 0.37775 0.38112 0.38697 0.39234 0.39704 0.40249 0.40692 0.41488 0.42084 0.43321 0.43678 0.44900 0.45098 0.46443 0.46875 0.47682 0.48383 0.49504 0.50679 0.51064 0.52815 0.53414 0.54055 0.54406 0.58028 0.58671 0.59645 0.60510 0.61904 0.62862 0.64297 0.65199 0.67877 0.68899 0.69322 0.70049 0.72715 0.74636 0.75345 0.75935 0.78454 0.78911 0.81422 0.82338 0.83143 0.84002 0.85052 0.86231 0.88940 0.89591 0.90643 0.90752 0.91495 0.93189 0.94855 0.96431 0.97254 0.97960 1.01247 1.01942 1.04065 1.04240 1.05478 1.06086 1.07679 1.08803 1.09646 1.11244 1.11996 1.13649 1.16175 1.16732 1.18253 1.20468 1.20961 1.27430 1.27967 1.29925 1.32933 1.35770 1.39700 1.42324 1.46643 1.50638 1.54836 1.64162 1.67797 1.71563 1.78849 22.31192 22.40120 22.41537 22.49949 22.50995 22.54041 22.55340 22.56381 22.59354 22.61240 22.65685 22.65966 22.68315 22.69253 22.72753 22.77693 31.50450 41.50071 41.53916 41.53963 41.58525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.233953 -0.231919 -0.265599 -0.234331 -0.185088 0.176777 -0.548891 -0.439592 0.111280 -0.490285 0.409541 -0.536093 0.187793 -0.385763 -0.390154 -0.611667 0.232650 -0.236642 -0.249218 -0.241086 -0.504950 0.235206 0.224608 0.256353 0.235986 0.254420 0.265526 0.244645 0.287132 0.260811 0.229215 0.268125 0.248500 0.250360 0.229096 0.228079 0.232307 0.239601 0.233862 0.243357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.233953 -0.231919 -0.265599 -0.234331 -0.185088 0.176777 -0.089077 0.052747 0.111280 0.029662 0.409541 -0.004316 0.187793 -0.124952 -0.160939 0.155318 0.232650 -0.007547 -0.021139 -0.008778 0.211870 0.00000 3.83139261e-01 2.97152676e-01 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